[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate

C18H22N2O4S — CID 87147417

IUPAC[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(Oc3ncc(C)cn3)CC2)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-3-9-17(10-4-13)25(21,22)24-16-7-5-15(6-8-16)23-18-19-11-14(2)12-20-18/h3-4,9-12,15-16H,5-8H2,1-2H3
InChIKeyLMSSTKUFBGNJFP-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.19
Rot. Bonds5

About [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate

[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 87147417) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID87147417
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(Oc3ncc(C)cn3)CC2)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-3-9-17(10-4-13)25(21,22)24-16-7-5-15(6-8-16)23-18-19-11-14(2)12-20-18/h3-4,9-12,15-16H,5-8H2,1-2H3
InChIKeyLMSSTKUFBGNJFP-UHFFFAOYSA-N
XLogP3.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 138682829
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
CID 177051957
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-2-(4-methylphenyl)ethenesulfonamide
CID 90634548
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate (CID 87147417) is [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(Oc3ncc(C)cn3)CC2)cc1.
What is the InChIKey of [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is LMSSTKUFBGNJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13-3-9-17(10-4-13)25(21,22)24-16-7-5-15(6-8-16)23-18-19-11-14(2)12-20-18/h3-4,9-12,15-16H,5-8H2,1-2H3.
What are the key properties of [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 362.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87147417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).